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Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method

✍ Scribed by Marcus W. Jurema; Karl N. Kirschner; George C. Shields

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 654 KB
Volume: 14
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540141109

No coin nor oath required. For personal study only.

✦ Synopsis

The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H20)21H+ clusters are presented.

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